MMsINC Database Search


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MMsINC code: MMs03085097

Type: Neutral
Formula: C₂₀H₂₃N₂O+

SMILES:

OCC([N+]1(Cc2c(C1)cccc2)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H23N2O/c1-22(12-15-6-2-3-7-16(15)13-22)18(14-23)10-17-11-21-20-9-5-4-8-19(17)20/h2-9,11,18,21,23H,10,12-14H2,1H3/q+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.312 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -3.16508	SlogP: 3.76447	Reactive groups: 0

Topological Properties
Globularity: 0.258153	Sterimol/B1: 2.54883	Sterimol/B2: 3.88197	Sterimol/B3: 6.00499
Sterimol/B4: 7.88749	Sterimol/L: 12.9561

Surface and Volume Properties
Accessible surface: 522.112	Positive charged surface: 359.435	Negative charged surface: 159.702	Volume: 312.75
Hydrophobic surface: 430.507	Hydrophilic surface: 91.605

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.